Geometry & MOs

Info

ID:	431696
PubChem CID:	135171792
Reduced:	S2F3O4N6C24H35 (1)
Stoich.:	A2B3C4D6E24F35 (1)
Weight, g/mol:	446.208469
ΔH_f, kcal/mol:	-274.95
Dipole, Da:	5.42
IP(EA), eV:	-8.95(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)NS(=O)(=O)N(C)C)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NC(=NS3)C(F)(F)F

DOS

IR

Vibrations